MMsINC Database Search


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MMsINC code: MMs00449108

Type: Neutral
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C(=O)c1ccccc1)C1C2CC[N+](C1)(CC2)CC(OCC)=O

InChI:

InChI=1/C18H24NO4/c1-2-22-17(20)13-19-10-8-14(9-11-19)16(12-19)23-18(21)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/q+1/t14-,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.4 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.04705	SlogP: 2.0155	Reactive groups: 1

Topological Properties
Globularity: 0.0941635	Sterimol/B1: 2.11342	Sterimol/B2: 3.17553	Sterimol/B3: 4.43846
Sterimol/B4: 8.03295	Sterimol/L: 17.1629

Surface and Volume Properties
Accessible surface: 574.908	Positive charged surface: 407.687	Negative charged surface: 167.221	Volume: 311.875
Hydrophobic surface: 483.831	Hydrophilic surface: 91.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.